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tert-butyl 3-(4-nitrophenyl)azetidine-1-carboxylate - 97%, high purity , CAS No.883901-62-0
Basic Description
Synonyms
tert-Butyl 3-(4-nitrophenyl)azetidine-1-carboxylate | 883901-62-0 | MFCD20528755 | 1-Azetidinecarboxylic acid, 3-(4-nitrophenyl)-, 1,1-dimethylethyl ester | 1-Boc-3-(4-nitrophenyl)azetidine | SCHEMBL1546436 | AKOS037649276 | BS-17749 | SY272094 | CS-01631
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azetidines
Subclass
Phenylazetidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylazetidines
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Azetidinecarboxylic acids Carbamate esters Tertiary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-phenylazetidine - Nitrobenzene - Nitroaromatic compound - Azetidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - C-nitro compound - Tertiary amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
tert-butyl 3-(4-nitrophenyl)azetidine-1-carboxylate
INCHI
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-11(9-15)10-4-6-12(7-5-10)16(18)19/h4-7,11H,8-9H2,1-3H3
InChIKey
YCAFGVYPCOAQQZ-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)[N+](=O)[O-]
PubChem CID
57470079
Molecular Weight
278.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
278.300 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
278.127 Da
Monoisotopic Mass
278.127 Da
Topological Polar Surface Area
75.400 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
372.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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